2-[1-[(1-pentanoyloxyethoxycarbonylamino)methyl]cyclohexyl]acetic acid

C17H29NO6 — CID 10132201

IUPAC2-[1-[(1-pentanoyloxyethoxycarbonylamino)methyl]cyclohexyl]acetic acid
SMILESCCCCC(=O)OC(C)OC(=O)NCC1(CC(=O)O)CCCCC1
InChIInChI=1S/C17H29NO6/c1-3-4-8-15(21)23-13(2)24-16(22)18-12-17(11-14(19)20)9-6-5-7-10-17/h13H,3-12H2,1-2H3,(H,18,22)(H,19,20)
InChIKeyVIECLRITOCRGPR-UHFFFAOYSA-N
MW343.42 g/mol
LogP3.22
Rot. Bonds9

About 2-[1-[(1-pentanoyloxyethoxycarbonylamino)methyl]cyclohexyl]acetic acid

2-[1-[(1-pentanoyloxyethoxycarbonylamino)methyl]cyclohexyl]acetic acid (PubChem CID 10132201) has the molecular formula C17H29NO6 and a molecular weight of 343.42 g/mol. Its IUPAC name is 2-[1-[(1-pentanoyloxyethoxycarbonylamino)methyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(1-pentanoyloxyethoxycarbonylamino)methyl]cyclohexyl]acetic acid
PubChem CID10132201
Molecular FormulaC17H29NO6
Molecular Weight343.42 g/mol
Exact Mass343.20
IUPAC Name2-[1-[(1-pentanoyloxyethoxycarbonylamino)methyl]cyclohexyl]acetic acid
SMILESCCCCC(=O)OC(C)OC(=O)NCC1(CC(=O)O)CCCCC1
InChIInChI=1S/C17H29NO6/c1-3-4-8-15(21)23-13(2)24-16(22)18-12-17(11-14(19)20)9-6-5-7-10-17/h13H,3-12H2,1-2H3,(H,18,22)(H,19,20)
InChIKeyVIECLRITOCRGPR-UHFFFAOYSA-N
XLogP3.22
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[1-[[1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid
CID 90049732
2-[1-[[1-[(5R)-5,6-dinitrooxyhexanoyl]oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid
CID 53373324
2-[1-[[[(2R)-4-methyl-3-oxopentan-2-yl]oxycarbonylamino]methyl]cyclohexyl]acetic acid
CID 66863907
2-[1-[[1-[2-[(2S)-3-methoxy-2-nitrooxypropoxy]acetyl]oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid
CID 53371621
2-[1-[(4-butanoyloxybutoxycarbonylamino)methyl]cyclohexyl]acetic acid
CID 91170638
2-[1-[[1-(2-oxo-2-phenylacetyl)oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid
CID 10271751
2-[1-[2-oxo-2-[1-(3-sulfopropylcarbamoyloxy)ethoxy]ethyl]cyclohexyl]acetic acid
CID 25008986
2-[1-[[[1-(2-amino-2-methylpropanoyl)oxy-2-methylpropoxy]carbonylamino]methyl]cyclohexyl]acetic acid
CID 11959209
2-[1-[(heptanoylamino)methyl]cyclobutyl]acetic acid
CID 81165521
2-[1-[(2-methoxypropanoylamino)methyl]cyclohexyl]acetic acid
CID 113354338
3-[1-[2-[1-(2-butoxy-2-oxoethyl)cyclopentyl]acetyl]oxyethoxycarbonylamino]propane-1-sulfonic acid
CID 90206103
2-[1-(butylaminomethyl)cyclopentyl]acetic acid
CID 23174791

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1-pentanoyloxyethoxycarbonylamino)methyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[(1-pentanoyloxyethoxycarbonylamino)methyl]cyclohexyl]acetic acid (CID 10132201) is 2-[1-[(1-pentanoyloxyethoxycarbonylamino)methyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[(1-pentanoyloxyethoxycarbonylamino)methyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[(1-pentanoyloxyethoxycarbonylamino)methyl]cyclohexyl]acetic acid is CCCCC(=O)OC(C)OC(=O)NCC1(CC(=O)O)CCCCC1.
What is the InChIKey of 2-[1-[(1-pentanoyloxyethoxycarbonylamino)methyl]cyclohexyl]acetic acid?
The InChIKey is VIECLRITOCRGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO6/c1-3-4-8-15(21)23-13(2)24-16(22)18-12-17(11-14(19)20)9-6-5-7-10-17/h13H,3-12H2,1-2H3,(H,18,22)(H,19,20).
What are the key properties of 2-[1-[(1-pentanoyloxyethoxycarbonylamino)methyl]cyclohexyl]acetic acid?
2-[1-[(1-pentanoyloxyethoxycarbonylamino)methyl]cyclohexyl]acetic acid has a molecular weight of 343.42 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1-pentanoyloxyethoxycarbonylamino)methyl]cyclohexyl]acetic acid is sourced from PubChem (CID 10132201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).